[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C44H49ClN16O2 — CID 159423970

IUPAC[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@@H](Nc2nccc3c2cnn3C)CN1C(=O)c1ccccc1-n1nccn1.Cn1ncc2c(Cl)nccc21
InChIInChI=1S/C22H24N8O.C15H19N5O.C7H6ClN3/c1-15-7-8-16(27-21-18-13-26-28(2)19(18)9-10-23-21)14-29(15)22(31)17-5-3-4-6-20(17)30-24-11-12-25-30;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;1-11-6-2-3-9-7(8)5(6)4-10-11/h3-6,9-13,15-16H,7-8,14H2,1-2H3,(H,23,27);2-5,8-9,11-12H,6-7,10,16H2,1H3;2-4H,1H3/t15-,16-;11-,12-;/m11./s1
InChIKeyLQCNOCHAOJRATB-JYXNGOBFSA-N
MW869.44 g/mol
LogP5.49
Rot. Bonds6

About [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 159423970) has the molecular formula C44H49ClN16O2 and a molecular weight of 869.44 g/mol. Its IUPAC name is [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID159423970
Molecular FormulaC44H49ClN16O2
Molecular Weight869.44 g/mol
Exact Mass868.39
IUPAC Name[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@@H](Nc2nccc3c2cnn3C)CN1C(=O)c1ccccc1-n1nccn1.Cn1ncc2c(Cl)nccc21
InChIInChI=1S/C22H24N8O.C15H19N5O.C7H6ClN3/c1-15-7-8-16(27-21-18-13-26-28(2)19(18)9-10-23-21)14-29(15)22(31)17-5-3-4-6-20(17)30-24-11-12-25-30;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;1-11-6-2-3-9-7(8)5(6)4-10-11/h3-6,9-13,15-16H,7-8,14H2,1-2H3,(H,23,27);2-5,8-9,11-12H,6-7,10,16H2,1H3;2-4H,1H3/t15-,16-;11-,12-;/m11./s1
InChIKeyLQCNOCHAOJRATB-JYXNGOBFSA-N
XLogP5.49
TPSA201.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

NNMT inhibitor 14 [PMID: 35904556]
CID 164946746
N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66575821
[2-[(5-Chloro-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90412351
2-[[5-chloro-2-[(5-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]-4-pyridinyl]amino]-N-methoxybenzamide
CID 141731662
4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937389
(E)-N-[4-[(3S)-3-[[4-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 153610896
(E)-N-[4-[(3S)-3-[[4-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 153610932
US10526336, Example 96
CID 121439344
US10526336, Example 86
CID 121439355
US10526336, Example 100
CID 121439371
US10526336, Example 101
CID 121439820
US10526336, Example 97
CID 121439842

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 159423970) is [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@@H](Nc2nccc3c2cnn3C)CN1C(=O)c1ccccc1-n1nccn1.Cn1ncc2c(Cl)nccc21.
What is the InChIKey of [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LQCNOCHAOJRATB-JYXNGOBFSA-N. The full InChI is InChI=1S/C22H24N8O.C15H19N5O.C7H6ClN3/c1-15-7-8-16(27-21-18-13-26-28(2)19(18)9-10-23-21)14-29(15)22(31)17-5-3-4-6-20(17)30-24-11-12-25-30;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;1-11-6-2-3-9-7(8)5(6)4-10-11/h3-6,9-13,15-16H,7-8,14H2,1-2H3,(H,23,27);2-5,8-9,11-12H,6-7,10,16H2,1H3;2-4H,1H3/t15-,16-;11-,12-;/m11./s1.
What are the key properties of [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 869.44 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1-methylpyrazolo[4,5-c]pyridine;[(2R,5R)-2-methyl-5-[(1-methylpyrazolo[4,5-c]pyridin-4-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 159423970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).